CID 478480

10-{(3s)-3-(3,4-dichlorophenyl)-4-[(phenylsulfonyl)amino]butyl}spiro[2,3-dihydrobenzo[b]thiophene-3,4'-piperidine]-1,1-dione

Structural Information

Molecular Formula
C29H30Cl2N2O3S
SMILES
C1CN(CCC12CS(=O)(=O)C3=CC=CC=C23)CC[C@H](CNC(=O)C4=CC=CC=C4)C5=CC(=C(C=C5)Cl)Cl
InChI
InChI=1S/C29H30Cl2N2O3S/c30-25-11-10-22(18-26(25)31)23(19-32-28(34)21-6-2-1-3-7-21)12-15-33-16-13-29(14-17-33)20-37(35,36)27-9-5-4-8-24(27)29/h1-11,18,23H,12-17,19-20H2,(H,32,34)/t23-/m1/s1
InChIKey
MDPNTCYYCGDHJC-HSZRJFAPSA-N
Compound name
N-[(2S)-2-(3,4-dichlorophenyl)-4-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.13544 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.14272 227.6
[M+Na]+ 579.12466 233.9
[M-H]- 555.12816 236.9
[M+NH4]+ 574.16926 238.7
[M+K]+ 595.09860 225.8
[M+H-H2O]+ 539.13270 218.8
[M+HCOO]- 601.13364 229.1
[M+CH3COO]- 615.14929 233.6
[M+Na-2H]- 577.11011 225.6
[M]+ 556.13489 231.0
[M]- 556.13599 231.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.